Detailed information for compound 1500527

Basic information

Technical information
  • TDR Targets ID: 1500527
  • Name: [2-[(4-butan-2-ylphenyl)amino]-2-oxoethyl] cy clopentanecarboxylate
  • MW: 303.396 | Formula: C18H25NO3
  • H donors: 1 H acceptors: 2 LogP: 4.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccc(cc1)NC(=O)COC(=O)C1CCCC1)C
  • InChi: 1S/C18H25NO3/c1-3-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,19,20)
  • InChiKey: SWJOOBQHGDBMDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-[(4-sec-butylphenyl)amino]ethyl] cyclopentanecarboxylate
  • cyclopentanecarboxylic acid [2-oxo-2-[(4-sec-butylphenyl)amino]ethyl] ester
  • cyclopentanecarboxylic acid [2-keto-2-[(4-sec-butylphenyl)amino]ethyl] ester
  • [2-[(4-butan-2-ylphenyl)amino]-2-oxo-ethyl] cyclopentanecarboxylate
  • T0506-6871
  • Oprea1_324277

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae protein transporter TIM23 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium yoelii hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium knowlesi mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma japonicum Mitochondrial import inner membrane translocase subunit Tim23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Theileria parva mitochondrial import inner membrane translocase, putative Get druggable targets OG5_128152 All targets in OG5_128152
Babesia bovis mitochondrial import inner membrane protein, putative Get druggable targets OG5_128152 All targets in OG5_128152
Candida albicans import of proteins into mitochondrial matrix Get druggable targets OG5_128152 All targets in OG5_128152
Candida albicans import of proteins into mitochondrial matrix Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Neospora caninum hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium berghei mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni pyruvate dehydrogenase 0.0258 1 1
Loa Loa (eye worm) hypothetical protein 0.0258 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0258 1 1
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.009 0.1976 0.7422
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0105 0.2662 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0258 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0258 1 1
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0049 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0258 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0244 0.9314 0.9314
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0258 1 1
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0049 0 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0258 1 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0244 0.9314 0.9314

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.7 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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